MMsINC Database Search


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MMsINC code: MMs02646078

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1N(OCc2ccccc2)C=CC=C1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H18N2O3/c1-15-9-11-17(12-10-15)21-19(23)18-8-5-13-22(20(18)24)25-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1717 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.08675	SlogP: 3.61402	Reactive groups: 0

Topological Properties
Globularity: 0.0109724	Sterimol/B1: 2.50099	Sterimol/B2: 2.70114	Sterimol/B3: 3.76503
Sterimol/B4: 8.11799	Sterimol/L: 19.0164

Surface and Volume Properties
Accessible surface: 618.373	Positive charged surface: 343.308	Negative charged surface: 275.066	Volume: 324
Hydrophobic surface: 542.859	Hydrophilic surface: 75.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.